Materials Data on HoPS by Materials Project

Abstract

HoPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.76–2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (2.90 Å) and two longer (3.08 Å) Ho–P bond lengths. There are a spread of Ho–S bond distances ranging from 2.73–2.83 Å. P1- is bonded in a 6-coordinate geometry to four Ho3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 trigonal bipyramids.